USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 120 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 49 THR OG1 : rot -57:sc= 2.48 USER MOD Set 1.2: A 51 THR OG1 : rot -69:sc= 1.27 USER MOD Set 2.1: A 44 THR OG1 : rot 170:sc= 0 USER MOD Set 2.2: A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ -163:sc= -0.0361 (180deg=-0.304) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 41 -3.464 15.422 0.311 1.00 0.00 N ATOM 2 CA GLY A 41 -2.765 14.167 -0.006 1.00 0.00 C ATOM 3 C GLY A 41 -2.739 13.222 1.191 1.00 0.00 C ATOM 4 O GLY A 41 -2.462 13.623 2.323 1.00 0.00 O ATOM 0 HA2 GLY A 41 -3.258 13.678 -0.846 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -1.744 14.387 -0.319 1.00 0.00 H new ATOM 10 N GLU A 42 -3.074 11.958 0.940 1.00 0.00 N ATOM 11 CA GLU A 42 -3.299 10.928 1.951 1.00 0.00 C ATOM 12 C GLU A 42 -2.701 9.571 1.507 1.00 0.00 C ATOM 13 O GLU A 42 -2.406 9.387 0.324 1.00 0.00 O ATOM 14 CB GLU A 42 -4.815 10.828 2.225 1.00 0.00 C ATOM 15 CG GLU A 42 -5.618 10.361 0.993 1.00 0.00 C ATOM 16 CD GLU A 42 -7.126 10.337 1.242 1.00 0.00 C ATOM 17 OE1 GLU A 42 -7.556 9.512 2.079 1.00 0.00 O ATOM 18 OE2 GLU A 42 -7.829 11.131 0.577 1.00 0.00 O ATOM 0 H GLU A 42 -3.201 11.610 -0.010 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.790 11.200 2.875 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -4.985 10.134 3.048 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -5.186 11.801 2.547 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -5.404 11.022 0.153 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -5.286 9.363 0.706 1.00 0.00 H new ATOM 25 N TRP A 43 -2.580 8.592 2.419 1.00 0.00 N ATOM 26 CA TRP A 43 -2.162 7.220 2.068 1.00 0.00 C ATOM 27 C TRP A 43 -3.368 6.261 1.991 1.00 0.00 C ATOM 28 O TRP A 43 -4.284 6.353 2.803 1.00 0.00 O ATOM 29 CB TRP A 43 -1.107 6.681 3.053 1.00 0.00 C ATOM 30 CG TRP A 43 0.237 7.360 3.073 1.00 0.00 C ATOM 31 CD1 TRP A 43 0.606 8.339 3.934 1.00 0.00 C ATOM 32 CD2 TRP A 43 1.450 7.021 2.321 1.00 0.00 C ATOM 33 NE1 TRP A 43 1.927 8.689 3.708 1.00 0.00 N ATOM 34 CE2 TRP A 43 2.498 7.906 2.723 1.00 0.00 C ATOM 35 CE3 TRP A 43 1.796 6.013 1.391 1.00 0.00 C ATOM 36 CZ2 TRP A 43 3.784 7.862 2.160 1.00 0.00 C ATOM 37 CZ3 TRP A 43 3.087 5.947 0.825 1.00 0.00 C ATOM 38 CH2 TRP A 43 4.072 6.884 1.191 1.00 0.00 C ATOM 0 H TRP A 43 -2.767 8.725 3.413 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.707 7.271 1.079 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -1.526 6.735 4.058 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -0.947 5.626 2.831 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.034 8.780 4.684 1.00 0.00 H new ATOM 0 HE1 TRP A 43 2.417 9.432 4.206 1.00 0.00 H new ATOM 0 HE3 TRP A 43 1.057 5.278 1.108 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 4.541 8.569 2.467 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 3.321 5.174 0.108 1.00 0.00 H new ATOM 0 HH2 TRP A 43 5.047 6.852 0.728 1.00 0.00 H new ATOM 49 N THR A 44 -3.326 5.302 1.054 1.00 0.00 N ATOM 50 CA THR A 44 -4.352 4.278 0.746 1.00 0.00 C ATOM 51 C THR A 44 -3.725 2.903 0.436 1.00 0.00 C ATOM 52 O THR A 44 -2.509 2.785 0.294 1.00 0.00 O ATOM 53 CB THR A 44 -5.229 4.727 -0.435 1.00 0.00 C ATOM 54 OG1 THR A 44 -4.444 5.011 -1.565 1.00 0.00 O ATOM 55 CG2 THR A 44 -6.047 5.977 -0.112 1.00 0.00 C ATOM 0 H THR A 44 -2.515 5.210 0.442 1.00 0.00 H new ATOM 0 HA THR A 44 -4.971 4.171 1.637 1.00 0.00 H new ATOM 0 HB THR A 44 -5.906 3.897 -0.634 1.00 0.00 H new ATOM 0 HG1 THR A 44 -5.025 5.137 -2.344 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.649 6.252 -0.978 1.00 0.00 H new ATOM 0 HG22 THR A 44 -6.702 5.774 0.735 1.00 0.00 H new ATOM 0 HG23 THR A 44 -5.374 6.797 0.138 1.00 0.00 H new ATOM 63 N TRP A 45 -4.529 1.830 0.422 1.00 0.00 N ATOM 64 CA TRP A 45 -4.074 0.433 0.354 1.00 0.00 C ATOM 65 C TRP A 45 -4.140 -0.155 -1.063 1.00 0.00 C ATOM 66 O TRP A 45 -5.133 0.031 -1.765 1.00 0.00 O ATOM 67 CB TRP A 45 -4.949 -0.399 1.306 1.00 0.00 C ATOM 68 CG TRP A 45 -4.684 -1.870 1.324 1.00 0.00 C ATOM 69 CD1 TRP A 45 -5.447 -2.834 0.761 1.00 0.00 C ATOM 70 CD2 TRP A 45 -3.578 -2.560 1.964 1.00 0.00 C ATOM 71 NE1 TRP A 45 -4.910 -4.074 1.055 1.00 0.00 N ATOM 72 CE2 TRP A 45 -3.767 -3.961 1.817 1.00 0.00 C ATOM 73 CE3 TRP A 45 -2.450 -2.126 2.681 1.00 0.00 C ATOM 74 CZ2 TRP A 45 -2.901 -4.894 2.404 1.00 0.00 C ATOM 75 CZ3 TRP A 45 -1.557 -3.047 3.247 1.00 0.00 C ATOM 76 CH2 TRP A 45 -1.789 -4.428 3.128 1.00 0.00 C ATOM 0 H TRP A 45 -5.545 1.913 0.459 1.00 0.00 H new ATOM 0 HA TRP A 45 -3.025 0.404 0.647 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -4.818 -0.014 2.317 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -5.994 -0.242 1.038 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -6.337 -2.662 0.173 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -5.309 -4.960 0.747 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -2.268 -1.068 2.798 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -3.085 -5.953 2.302 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -0.686 -2.693 3.778 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -1.114 -5.131 3.592 1.00 0.00 H new ATOM 87 N ASP A 46 -3.159 -0.995 -1.423 1.00 0.00 N ATOM 88 CA ASP A 46 -3.111 -1.673 -2.721 1.00 0.00 C ATOM 89 C ASP A 46 -2.931 -3.187 -2.531 1.00 0.00 C ATOM 90 O ASP A 46 -1.822 -3.725 -2.597 1.00 0.00 O ATOM 91 CB ASP A 46 -2.046 -1.010 -3.611 1.00 0.00 C ATOM 92 CG ASP A 46 -2.200 -1.338 -5.101 1.00 0.00 C ATOM 93 OD1 ASP A 46 -2.733 -2.424 -5.420 1.00 0.00 O ATOM 94 OD2 ASP A 46 -1.774 -0.485 -5.910 1.00 0.00 O ATOM 0 H ASP A 46 -2.372 -1.223 -0.815 1.00 0.00 H new ATOM 0 HA ASP A 46 -4.059 -1.561 -3.247 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.095 0.071 -3.479 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -1.058 -1.327 -3.278 1.00 0.00 H new ATOM 99 N ASP A 47 -4.055 -3.869 -2.296 1.00 0.00 N ATOM 100 CA ASP A 47 -4.200 -5.304 -2.025 1.00 0.00 C ATOM 101 C ASP A 47 -3.491 -6.220 -3.036 1.00 0.00 C ATOM 102 O ASP A 47 -2.997 -7.275 -2.653 1.00 0.00 O ATOM 103 CB ASP A 47 -5.708 -5.610 -1.979 1.00 0.00 C ATOM 104 CG ASP A 47 -6.065 -6.855 -1.165 1.00 0.00 C ATOM 105 OD1 ASP A 47 -5.554 -6.969 -0.029 1.00 0.00 O ATOM 106 OD2 ASP A 47 -6.883 -7.651 -1.677 1.00 0.00 O ATOM 0 H ASP A 47 -4.959 -3.396 -2.290 1.00 0.00 H new ATOM 0 HA ASP A 47 -3.709 -5.518 -1.075 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.230 -4.751 -1.558 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.074 -5.737 -2.998 1.00 0.00 H new ATOM 111 N ALA A 48 -3.387 -5.798 -4.305 1.00 0.00 N ATOM 112 CA ALA A 48 -2.601 -6.470 -5.343 1.00 0.00 C ATOM 113 C ALA A 48 -1.100 -6.581 -5.008 1.00 0.00 C ATOM 114 O ALA A 48 -0.422 -7.455 -5.539 1.00 0.00 O ATOM 115 CB ALA A 48 -2.804 -5.720 -6.665 1.00 0.00 C ATOM 0 H ALA A 48 -3.860 -4.960 -4.643 1.00 0.00 H new ATOM 0 HA ALA A 48 -2.958 -7.497 -5.418 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -2.226 -6.206 -7.451 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -3.861 -5.732 -6.931 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -2.470 -4.689 -6.553 1.00 0.00 H new ATOM 121 N THR A 49 -0.615 -5.735 -4.090 1.00 0.00 N ATOM 122 CA THR A 49 0.779 -5.573 -3.622 1.00 0.00 C ATOM 123 C THR A 49 0.942 -5.882 -2.133 1.00 0.00 C ATOM 124 O THR A 49 2.053 -6.166 -1.696 1.00 0.00 O ATOM 125 CB THR A 49 1.256 -4.119 -3.814 1.00 0.00 C ATOM 126 OG1 THR A 49 0.674 -3.254 -2.856 1.00 0.00 O ATOM 127 CG2 THR A 49 0.957 -3.542 -5.197 1.00 0.00 C ATOM 0 H THR A 49 -1.239 -5.086 -3.610 1.00 0.00 H new ATOM 0 HA THR A 49 1.365 -6.275 -4.215 1.00 0.00 H new ATOM 0 HB THR A 49 2.338 -4.173 -3.691 1.00 0.00 H new ATOM 0 HG1 THR A 49 -0.303 -3.316 -2.910 1.00 0.00 H new ATOM 0 HG21 THR A 49 1.324 -2.517 -5.251 1.00 0.00 H new ATOM 0 HG22 THR A 49 1.453 -4.145 -5.958 1.00 0.00 H new ATOM 0 HG23 THR A 49 -0.119 -3.552 -5.370 1.00 0.00 H new ATOM 135 N LYS A 50 -0.149 -5.808 -1.347 1.00 0.00 N ATOM 136 CA LYS A 50 -0.141 -5.857 0.125 1.00 0.00 C ATOM 137 C LYS A 50 0.743 -4.755 0.752 1.00 0.00 C ATOM 138 O LYS A 50 1.322 -4.938 1.819 1.00 0.00 O ATOM 139 CB LYS A 50 0.188 -7.287 0.607 1.00 0.00 C ATOM 140 CG LYS A 50 -0.733 -8.368 0.002 1.00 0.00 C ATOM 141 CD LYS A 50 -2.188 -8.298 0.499 1.00 0.00 C ATOM 142 CE LYS A 50 -2.312 -8.707 1.970 1.00 0.00 C ATOM 143 NZ LYS A 50 -1.950 -10.123 2.159 1.00 0.00 N ATOM 0 H LYS A 50 -1.088 -5.709 -1.732 1.00 0.00 H new ATOM 0 HA LYS A 50 -1.143 -5.626 0.487 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.222 -7.519 0.353 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.111 -7.322 1.694 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -0.725 -8.272 -1.084 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -0.326 -9.351 0.238 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -2.566 -7.284 0.372 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -2.812 -8.950 -0.112 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -1.665 -8.078 2.581 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -3.333 -8.541 2.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -2.308 -10.453 3.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -2.371 -10.694 1.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -0.915 -10.223 2.134 1.00 0.00 H new ATOM 157 N THR A 51 0.824 -3.595 0.084 1.00 0.00 N ATOM 158 CA THR A 51 1.506 -2.368 0.528 1.00 0.00 C ATOM 159 C THR A 51 0.518 -1.189 0.630 1.00 0.00 C ATOM 160 O THR A 51 -0.617 -1.261 0.145 1.00 0.00 O ATOM 161 CB THR A 51 2.688 -1.991 -0.399 1.00 0.00 C ATOM 162 OG1 THR A 51 2.239 -1.563 -1.664 1.00 0.00 O ATOM 163 CG2 THR A 51 3.739 -3.089 -0.592 1.00 0.00 C ATOM 0 H THR A 51 0.391 -3.480 -0.832 1.00 0.00 H new ATOM 0 HA THR A 51 1.911 -2.576 1.518 1.00 0.00 H new ATOM 0 HB THR A 51 3.180 -1.175 0.130 1.00 0.00 H new ATOM 0 HG1 THR A 51 1.863 -2.325 -2.153 1.00 0.00 H new ATOM 0 HG21 THR A 51 4.524 -2.728 -1.256 1.00 0.00 H new ATOM 0 HG22 THR A 51 4.172 -3.351 0.373 1.00 0.00 H new ATOM 0 HG23 THR A 51 3.269 -3.969 -1.030 1.00 0.00 H new ATOM 171 N TRP A 52 0.961 -0.091 1.256 1.00 0.00 N ATOM 172 CA TRP A 52 0.269 1.206 1.280 1.00 0.00 C ATOM 173 C TRP A 52 0.916 2.138 0.234 1.00 0.00 C ATOM 174 O TRP A 52 2.094 2.005 -0.099 1.00 0.00 O ATOM 175 CB TRP A 52 0.290 1.805 2.708 1.00 0.00 C ATOM 176 CG TRP A 52 -0.628 1.171 3.730 1.00 0.00 C ATOM 177 CD1 TRP A 52 -0.234 0.287 4.680 1.00 0.00 C ATOM 178 CD2 TRP A 52 -2.045 1.441 4.023 1.00 0.00 C ATOM 179 NE1 TRP A 52 -1.321 -0.096 5.449 1.00 0.00 N ATOM 180 CE2 TRP A 52 -2.460 0.593 5.097 1.00 0.00 C ATOM 181 CE3 TRP A 52 -3.013 2.356 3.550 1.00 0.00 C ATOM 182 CZ2 TRP A 52 -3.769 0.589 5.607 1.00 0.00 C ATOM 183 CZ3 TRP A 52 -4.332 2.371 4.055 1.00 0.00 C ATOM 184 CH2 TRP A 52 -4.717 1.476 5.068 1.00 0.00 C ATOM 0 H TRP A 52 1.838 -0.080 1.776 1.00 0.00 H new ATOM 0 HA TRP A 52 -0.781 1.080 1.015 1.00 0.00 H new ATOM 0 HB2 TRP A 52 1.311 1.746 3.086 1.00 0.00 H new ATOM 0 HB3 TRP A 52 0.038 2.863 2.636 1.00 0.00 H new ATOM 0 HD1 TRP A 52 0.777 -0.066 4.817 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -1.282 -0.801 6.185 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -2.737 3.063 2.782 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -4.044 -0.087 6.403 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -5.050 3.075 3.660 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -5.735 1.470 5.430 1.00 0.00 H new ATOM 195 N THR A 53 0.143 3.074 -0.319 1.00 0.00 N ATOM 196 CA THR A 53 0.487 3.952 -1.454 1.00 0.00 C ATOM 197 C THR A 53 -0.098 5.360 -1.248 1.00 0.00 C ATOM 198 O THR A 53 -1.041 5.523 -0.478 1.00 0.00 O ATOM 199 CB THR A 53 -0.043 3.279 -2.733 1.00 0.00 C ATOM 200 OG1 THR A 53 0.706 2.102 -2.948 1.00 0.00 O ATOM 201 CG2 THR A 53 0.083 4.096 -4.019 1.00 0.00 C ATOM 0 H THR A 53 -0.798 3.256 0.030 1.00 0.00 H new ATOM 0 HA THR A 53 1.566 4.084 -1.535 1.00 0.00 H new ATOM 0 HB THR A 53 -1.107 3.126 -2.552 1.00 0.00 H new ATOM 0 HG1 THR A 53 0.385 1.653 -3.758 1.00 0.00 H new ATOM 0 HG21 THR A 53 -0.321 3.524 -4.854 1.00 0.00 H new ATOM 0 HG22 THR A 53 -0.473 5.028 -3.914 1.00 0.00 H new ATOM 0 HG23 THR A 53 1.133 4.319 -4.207 1.00 0.00 H new ATOM 209 N TRP A 54 0.440 6.389 -1.913 1.00 0.00 N ATOM 210 CA TRP A 54 0.003 7.785 -1.764 1.00 0.00 C ATOM 211 C TRP A 54 -0.999 8.214 -2.843 1.00 0.00 C ATOM 212 O TRP A 54 -0.829 7.882 -4.016 1.00 0.00 O ATOM 213 CB TRP A 54 1.233 8.698 -1.807 1.00 0.00 C ATOM 214 CG TRP A 54 0.937 10.161 -1.746 1.00 0.00 C ATOM 215 CD1 TRP A 54 0.777 10.997 -2.798 1.00 0.00 C ATOM 216 CD2 TRP A 54 0.755 10.975 -0.559 1.00 0.00 C ATOM 217 NE1 TRP A 54 0.555 12.282 -2.335 1.00 0.00 N ATOM 218 CE2 TRP A 54 0.601 12.333 -0.957 1.00 0.00 C ATOM 219 CE3 TRP A 54 0.719 10.690 0.818 1.00 0.00 C ATOM 220 CZ2 TRP A 54 0.525 13.377 -0.024 1.00 0.00 C ATOM 221 CZ3 TRP A 54 0.588 11.721 1.759 1.00 0.00 C ATOM 222 CH2 TRP A 54 0.528 13.065 1.346 1.00 0.00 C ATOM 0 H TRP A 54 1.203 6.275 -2.580 1.00 0.00 H new ATOM 0 HA TRP A 54 -0.510 7.870 -0.806 1.00 0.00 H new ATOM 0 HB2 TRP A 54 1.887 8.440 -0.974 1.00 0.00 H new ATOM 0 HB3 TRP A 54 1.787 8.493 -2.723 1.00 0.00 H new ATOM 0 HD1 TRP A 54 0.816 10.706 -3.837 1.00 0.00 H new ATOM 0 HE1 TRP A 54 0.380 13.088 -2.935 1.00 0.00 H new ATOM 0 HE3 TRP A 54 0.793 9.666 1.154 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.465 14.404 -0.353 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.533 11.482 2.811 1.00 0.00 H new ATOM 0 HH2 TRP A 54 0.484 13.855 2.081 1.00 0.00 H new ATOM 233 N THR A 55 -1.990 9.029 -2.460 1.00 0.00 N ATOM 234 CA THR A 55 -2.998 9.628 -3.356 1.00 0.00 C ATOM 235 C THR A 55 -3.293 11.086 -2.957 1.00 0.00 C ATOM 236 O THR A 55 -3.042 11.477 -1.821 1.00 0.00 O ATOM 237 CB THR A 55 -4.295 8.799 -3.339 1.00 0.00 C ATOM 238 OG1 THR A 55 -4.829 8.749 -2.036 1.00 0.00 O ATOM 239 CG2 THR A 55 -4.111 7.358 -3.829 1.00 0.00 C ATOM 0 H THR A 55 -2.120 9.301 -1.486 1.00 0.00 H new ATOM 0 HA THR A 55 -2.593 9.625 -4.368 1.00 0.00 H new ATOM 0 HB THR A 55 -4.971 9.305 -4.028 1.00 0.00 H new ATOM 0 HG1 THR A 55 -5.654 8.220 -2.041 1.00 0.00 H new ATOM 0 HG21 THR A 55 -5.067 6.835 -3.789 1.00 0.00 H new ATOM 0 HG22 THR A 55 -3.745 7.367 -4.856 1.00 0.00 H new ATOM 0 HG23 THR A 55 -3.390 6.846 -3.191 1.00 0.00 H new ATOM 247 N GLU A 56 -3.883 11.890 -3.850 1.00 0.00 N ATOM 248 CA GLU A 56 -4.021 13.351 -3.683 1.00 0.00 C ATOM 249 C GLU A 56 -5.395 13.816 -3.145 1.00 0.00 C ATOM 250 O GLU A 56 -5.783 14.965 -3.317 1.00 0.00 O ATOM 251 CB GLU A 56 -3.657 14.032 -5.021 1.00 0.00 C ATOM 252 CG GLU A 56 -2.918 15.375 -4.866 1.00 0.00 C ATOM 253 CD GLU A 56 -1.398 15.202 -4.762 1.00 0.00 C ATOM 254 OE1 GLU A 56 -0.941 14.677 -3.723 1.00 0.00 O ATOM 255 OE2 GLU A 56 -0.713 15.603 -5.729 1.00 0.00 O ATOM 0 H GLU A 56 -4.285 11.545 -4.722 1.00 0.00 H new ATOM 0 HA GLU A 56 -3.328 13.658 -2.900 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -3.035 13.353 -5.604 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -4.571 14.197 -5.592 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -3.150 16.014 -5.718 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -3.284 15.886 -3.976 1.00 0.00 H new HETATM 262 N NH2 A 57 -6.170 12.952 -2.494 1.00 0.00 N TER 265 NH2 A 57